(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide

C25H33ClN2O4S — CID 30166427

IUPAC(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCCCC2)cc1Cl
InChIInChI=1S/C25H33ClN2O4S/c1-2-32-24-16-15-21(18-22(24)26)33(30,31)28-23(17-19-11-7-6-8-12-19)25(29)27-20-13-9-4-3-5-10-14-20/h6-8,11-12,15-16,18,20,23,28H,2-5,9-10,13-14,17H2,1H3,(H,27,29)/t23-/m0/s1
InChIKeyYUMYVESFMYWOMN-QHCPKHFHSA-N
MW493.07 g/mol
LogP4.86
Rot. Bonds9

About (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide

(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide (PubChem CID 30166427) has the molecular formula C25H33ClN2O4S and a molecular weight of 493.07 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide
PubChem CID30166427
Molecular FormulaC25H33ClN2O4S
Molecular Weight493.07 g/mol
Exact Mass492.18
IUPAC Name(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCCCC2)cc1Cl
InChIInChI=1S/C25H33ClN2O4S/c1-2-32-24-16-15-21(18-22(24)26)33(30,31)28-23(17-19-11-7-6-8-12-19)25(29)27-20-13-9-4-3-5-10-14-20/h6-8,11-12,15-16,18,20,23,28H,2-5,9-10,13-14,17H2,1H3,(H,27,29)/t23-/m0/s1
InChIKeyYUMYVESFMYWOMN-QHCPKHFHSA-N
XLogP4.86
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.07
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclohexyl-3-phenylpropanamide
CID 30166090
2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cycloheptyl-3-phenylpropanamide
CID 43891057
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cycloheptyl-3-phenylpropanamide
CID 30166098
(2S)-N-cyclopentyl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30165138
2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 43889244
(2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94863263
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 30166041
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144926
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,5-dichlorophenyl)-3-phenylpropanamide
CID 94863229
N-cyclohexyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871322
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144919
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 30166400

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide (CID 30166427) is (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCCCC2)cc1Cl.
What is the InChIKey of (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide?
The InChIKey is YUMYVESFMYWOMN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33ClN2O4S/c1-2-32-24-16-15-21(18-22(24)26)33(30,31)28-23(17-19-11-7-6-8-12-19)25(29)27-20-13-9-4-3-5-10-14-20/h6-8,11-12,15-16,18,20,23,28H,2-5,9-10,13-14,17H2,1H3,(H,27,29)/t23-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide?
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide has a molecular weight of 493.07 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide is sourced from PubChem (CID 30166427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).